3-carbamoylbut-3-enyl but-2-enoate

C9H13NO3 — CID 174672486

IUPAC3-carbamoylbut-3-enyl but-2-enoate
SMILESC=C(CCOC(=O)C=CC)C(N)=O
InChIInChI=1S/C9H13NO3/c1-3-4-8(11)13-6-5-7(2)9(10)12/h3-4H,2,5-6H2,1H3,(H2,10,12)
InChIKeyQDWWHNHMSKVIMA-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.54
Rot. Bonds5

About 3-carbamoylbut-3-enyl but-2-enoate

3-carbamoylbut-3-enyl but-2-enoate (PubChem CID 174672486) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-carbamoylbut-3-enyl but-2-enoate.

Molecular Properties

Compound Name3-carbamoylbut-3-enyl but-2-enoate
PubChem CID174672486
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-carbamoylbut-3-enyl but-2-enoate
SMILESC=C(CCOC(=O)C=CC)C(N)=O
InChIInChI=1S/C9H13NO3/c1-3-4-8(11)13-6-5-7(2)9(10)12/h3-4H,2,5-6H2,1H3,(H2,10,12)
InChIKeyQDWWHNHMSKVIMA-UHFFFAOYSA-N
XLogP0.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoylbut-3-enyl but-2-enoate?
The IUPAC name of 3-carbamoylbut-3-enyl but-2-enoate (CID 174672486) is 3-carbamoylbut-3-enyl but-2-enoate.
What is the SMILES notation for 3-carbamoylbut-3-enyl but-2-enoate?
The canonical SMILES for 3-carbamoylbut-3-enyl but-2-enoate is C=C(CCOC(=O)C=CC)C(N)=O.
What is the InChIKey of 3-carbamoylbut-3-enyl but-2-enoate?
The InChIKey is QDWWHNHMSKVIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-8(11)13-6-5-7(2)9(10)12/h3-4H,2,5-6H2,1H3,(H2,10,12).
What are the key properties of 3-carbamoylbut-3-enyl but-2-enoate?
3-carbamoylbut-3-enyl but-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoylbut-3-enyl but-2-enoate is sourced from PubChem (CID 174672486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).